USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 194 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 6 TYR OH : rot 107:sc= -1.06 USER MOD Single : A 9 THR OG1 : rot -16:sc= 0.376 USER MOD Single : A 10 ASN : amide:sc= -0.0371 X(o=-0.037,f=-0.037) USER MOD Single : A 13 LYS NZ :NH3+ -113:sc= -3.12! (180deg=-8.01!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 94:sc= 0.00108 USER MOD Single : A 31 SER OG : rot 180:sc=0.000864 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.117 K(o=-0.12,f=-1.4) USER MOD Single : A 37 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.472) USER MOD Single : A 38 ASN : amide:sc= -6.45! K(o=-6.5!,f=-2.7) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.628 -5.834 -2.684 1.00 0.00 N ATOM 54 CA CYS A 5 10.474 -6.422 -3.452 1.00 0.00 C ATOM 55 C CYS A 5 10.906 -7.692 -4.180 1.00 0.00 C ATOM 56 O CYS A 5 12.045 -7.847 -4.577 1.00 0.00 O ATOM 57 CB CYS A 5 10.027 -5.353 -4.461 1.00 0.00 C ATOM 58 SG CYS A 5 8.430 -5.833 -5.173 1.00 0.00 S ATOM 0 HA CYS A 5 9.659 -6.695 -2.782 1.00 0.00 H new ATOM 0 HB2 CYS A 5 9.942 -4.384 -3.969 1.00 0.00 H new ATOM 0 HB3 CYS A 5 10.772 -5.246 -5.249 1.00 0.00 H new ATOM 63 N TYR A 6 9.985 -8.597 -4.357 1.00 0.00 N ATOM 64 CA TYR A 6 10.297 -9.874 -5.062 1.00 0.00 C ATOM 65 C TYR A 6 9.168 -10.178 -6.045 1.00 0.00 C ATOM 66 O TYR A 6 8.108 -9.579 -5.976 1.00 0.00 O ATOM 67 CB TYR A 6 10.415 -10.946 -3.960 1.00 0.00 C ATOM 68 CG TYR A 6 9.072 -11.291 -3.372 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.262 -12.235 -4.003 1.00 0.00 C ATOM 70 CD2 TYR A 6 8.652 -10.686 -2.187 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.023 -12.575 -3.453 1.00 0.00 C ATOM 72 CE2 TYR A 6 7.409 -11.022 -1.632 1.00 0.00 C ATOM 73 CZ TYR A 6 6.594 -11.968 -2.266 1.00 0.00 C ATOM 74 OH TYR A 6 5.371 -12.301 -1.721 1.00 0.00 O ATOM 0 H TYR A 6 9.019 -8.507 -4.041 1.00 0.00 H new ATOM 0 HA TYR A 6 11.221 -9.834 -5.639 1.00 0.00 H new ATOM 0 HB2 TYR A 6 10.873 -11.845 -4.374 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.076 -10.586 -3.171 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.593 -12.704 -4.918 1.00 0.00 H new ATOM 0 HD2 TYR A 6 9.284 -9.960 -1.698 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.397 -13.306 -3.943 1.00 0.00 H new ATOM 0 HE2 TYR A 6 7.081 -10.552 -0.717 1.00 0.00 H new ATOM 0 HH TYR A 6 5.508 -12.851 -0.922 1.00 0.00 H new ATOM 84 N GLU A 7 9.374 -11.073 -6.971 1.00 0.00 N ATOM 85 CA GLU A 7 8.290 -11.354 -7.950 1.00 0.00 C ATOM 86 C GLU A 7 7.912 -12.831 -7.918 1.00 0.00 C ATOM 87 O GLU A 7 8.721 -13.693 -7.636 1.00 0.00 O ATOM 88 CB GLU A 7 8.889 -10.964 -9.307 1.00 0.00 C ATOM 89 CG GLU A 7 9.816 -12.043 -9.843 1.00 0.00 C ATOM 90 CD GLU A 7 10.687 -11.459 -10.956 1.00 0.00 C ATOM 91 OE1 GLU A 7 10.161 -10.707 -11.761 1.00 0.00 O ATOM 92 OE2 GLU A 7 11.865 -11.773 -10.985 1.00 0.00 O ATOM 0 H GLU A 7 10.231 -11.613 -7.091 1.00 0.00 H new ATOM 0 HA GLU A 7 7.375 -10.802 -7.734 1.00 0.00 H new ATOM 0 HB2 GLU A 7 8.086 -10.786 -10.022 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.439 -10.028 -9.207 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.444 -12.430 -9.040 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.233 -12.882 -10.224 1.00 0.00 H new ATOM 99 N GLY A 8 6.675 -13.116 -8.210 1.00 0.00 N ATOM 100 CA GLY A 8 6.210 -14.529 -8.207 1.00 0.00 C ATOM 101 C GLY A 8 4.706 -14.620 -7.915 1.00 0.00 C ATOM 102 O GLY A 8 3.890 -14.084 -8.639 1.00 0.00 O ATOM 0 H GLY A 8 5.963 -12.427 -8.452 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.423 -14.986 -9.173 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.763 -15.095 -7.457 1.00 0.00 H new ATOM 106 N THR A 9 4.330 -15.337 -6.880 1.00 0.00 N ATOM 107 CA THR A 9 2.886 -15.512 -6.565 1.00 0.00 C ATOM 108 C THR A 9 2.681 -15.841 -5.064 1.00 0.00 C ATOM 109 O THR A 9 1.729 -16.505 -4.702 1.00 0.00 O ATOM 110 CB THR A 9 2.516 -16.730 -7.397 1.00 0.00 C ATOM 111 OG1 THR A 9 2.716 -16.441 -8.774 1.00 0.00 O ATOM 112 CG2 THR A 9 1.054 -17.137 -7.162 1.00 0.00 C ATOM 0 H THR A 9 4.970 -15.808 -6.240 1.00 0.00 H new ATOM 0 HA THR A 9 2.294 -14.621 -6.773 1.00 0.00 H new ATOM 0 HB THR A 9 3.154 -17.561 -7.095 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.800 -15.472 -8.896 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.817 -18.010 -7.770 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.908 -17.377 -6.109 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.398 -16.313 -7.440 1.00 0.00 H new ATOM 120 N ASN A 10 3.582 -15.442 -4.194 1.00 0.00 N ATOM 121 CA ASN A 10 3.431 -15.816 -2.740 1.00 0.00 C ATOM 122 C ASN A 10 2.328 -15.039 -2.025 1.00 0.00 C ATOM 123 O ASN A 10 1.955 -15.358 -0.912 1.00 0.00 O ATOM 124 CB ASN A 10 4.790 -15.526 -2.121 1.00 0.00 C ATOM 125 CG ASN A 10 4.848 -16.123 -0.706 1.00 0.00 C ATOM 126 OD1 ASN A 10 5.003 -17.319 -0.555 1.00 0.00 O ATOM 127 ND2 ASN A 10 4.715 -15.350 0.349 1.00 0.00 N ATOM 0 H ASN A 10 4.405 -14.882 -4.418 1.00 0.00 H new ATOM 0 HA ASN A 10 3.132 -16.860 -2.643 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.581 -15.951 -2.739 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.961 -14.450 -2.080 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.742 -15.755 1.285 1.00 0.00 H new ATOM 0 HD22 ASN A 10 4.585 -14.345 0.232 1.00 0.00 H new ATOM 134 N CYS A 11 1.788 -14.063 -2.656 1.00 0.00 N ATOM 135 CA CYS A 11 0.674 -13.285 -2.033 1.00 0.00 C ATOM 136 C CYS A 11 -0.508 -13.257 -2.959 1.00 0.00 C ATOM 137 O CYS A 11 -1.318 -12.351 -2.931 1.00 0.00 O ATOM 138 CB CYS A 11 1.220 -11.878 -1.792 1.00 0.00 C ATOM 139 SG CYS A 11 2.265 -11.860 -0.311 1.00 0.00 S ATOM 0 H CYS A 11 2.062 -13.754 -3.589 1.00 0.00 H new ATOM 0 HA CYS A 11 0.337 -13.732 -1.098 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.796 -11.550 -2.657 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.395 -11.175 -1.673 1.00 0.00 H new ATOM 144 N GLY A 12 -0.612 -14.242 -3.788 1.00 0.00 N ATOM 145 CA GLY A 12 -1.750 -14.255 -4.722 1.00 0.00 C ATOM 146 C GLY A 12 -1.532 -13.169 -5.776 1.00 0.00 C ATOM 147 O GLY A 12 -2.442 -12.753 -6.466 1.00 0.00 O ATOM 0 H GLY A 12 0.033 -15.029 -3.859 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.837 -15.232 -5.198 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.682 -14.078 -4.185 1.00 0.00 H new ATOM 151 N LYS A 13 -0.322 -12.691 -5.871 1.00 0.00 N ATOM 152 CA LYS A 13 0.011 -11.611 -6.828 1.00 0.00 C ATOM 153 C LYS A 13 0.378 -12.169 -8.188 1.00 0.00 C ATOM 154 O LYS A 13 1.388 -11.835 -8.773 1.00 0.00 O ATOM 155 CB LYS A 13 1.188 -10.925 -6.187 1.00 0.00 C ATOM 156 CG LYS A 13 2.389 -11.880 -6.115 1.00 0.00 C ATOM 157 CD LYS A 13 3.644 -11.100 -5.773 1.00 0.00 C ATOM 158 CE LYS A 13 4.765 -11.451 -6.755 1.00 0.00 C ATOM 159 NZ LYS A 13 4.165 -11.318 -8.119 1.00 0.00 N ATOM 0 H LYS A 13 0.465 -13.015 -5.309 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.827 -10.938 -7.011 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.455 -10.037 -6.759 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.921 -10.590 -5.185 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.210 -12.648 -5.362 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.516 -12.392 -7.069 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.438 -10.030 -5.811 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.957 -11.328 -4.754 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.615 -10.780 -6.634 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.131 -12.464 -6.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.111 -12.255 -8.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.209 -10.916 -8.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.757 -10.690 -8.699 1.00 0.00 H new ATOM 173 N VAL A 14 -0.465 -12.994 -8.691 1.00 0.00 N ATOM 174 CA VAL A 14 -0.229 -13.580 -10.040 1.00 0.00 C ATOM 175 C VAL A 14 -0.334 -12.461 -11.084 1.00 0.00 C ATOM 176 O VAL A 14 -1.403 -11.933 -11.322 1.00 0.00 O ATOM 177 CB VAL A 14 -1.347 -14.620 -10.220 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.431 -15.062 -11.688 1.00 0.00 C ATOM 179 CG2 VAL A 14 -1.071 -15.848 -9.339 1.00 0.00 C ATOM 0 H VAL A 14 -1.322 -13.300 -8.231 1.00 0.00 H new ATOM 0 HA VAL A 14 0.753 -14.040 -10.151 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.292 -14.164 -9.925 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.227 -15.798 -11.801 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.645 -14.198 -12.317 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.482 -15.504 -11.990 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.868 -16.579 -9.473 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.118 -16.294 -9.624 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.030 -15.544 -8.293 1.00 0.00 H new ATOM 189 N GLY A 15 0.754 -12.097 -11.720 1.00 0.00 N ATOM 190 CA GLY A 15 0.667 -11.014 -12.752 1.00 0.00 C ATOM 191 C GLY A 15 1.250 -9.699 -12.207 1.00 0.00 C ATOM 192 O GLY A 15 1.657 -8.844 -12.970 1.00 0.00 O ATOM 0 H GLY A 15 1.682 -12.494 -11.574 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.209 -11.314 -13.649 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.373 -10.864 -13.043 1.00 0.00 H new ATOM 196 N LYS A 16 1.314 -9.519 -10.904 1.00 0.00 N ATOM 197 CA LYS A 16 1.896 -8.248 -10.367 1.00 0.00 C ATOM 198 C LYS A 16 3.120 -8.579 -9.481 1.00 0.00 C ATOM 199 O LYS A 16 3.863 -9.485 -9.803 1.00 0.00 O ATOM 200 CB LYS A 16 0.774 -7.572 -9.590 1.00 0.00 C ATOM 201 CG LYS A 16 -0.469 -7.403 -10.478 1.00 0.00 C ATOM 202 CD LYS A 16 -1.559 -6.656 -9.699 1.00 0.00 C ATOM 203 CE LYS A 16 -2.379 -7.655 -8.876 1.00 0.00 C ATOM 204 NZ LYS A 16 -2.214 -7.217 -7.461 1.00 0.00 N ATOM 0 H LYS A 16 0.994 -10.187 -10.202 1.00 0.00 H new ATOM 0 HA LYS A 16 2.257 -7.580 -11.149 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.523 -8.166 -8.711 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.107 -6.598 -9.231 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.211 -6.851 -11.382 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.838 -8.379 -10.795 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.106 -5.913 -9.042 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.209 -6.118 -10.389 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.428 -7.644 -9.173 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.018 -8.674 -9.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.748 -7.854 -6.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.207 -7.244 -7.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.572 -6.247 -7.354 1.00 0.00 H new ATOM 218 N TYR A 17 3.367 -7.877 -8.384 1.00 0.00 N ATOM 219 CA TYR A 17 4.567 -8.224 -7.552 1.00 0.00 C ATOM 220 C TYR A 17 4.262 -7.993 -6.054 1.00 0.00 C ATOM 221 O TYR A 17 3.199 -7.504 -5.720 1.00 0.00 O ATOM 222 CB TYR A 17 5.686 -7.315 -8.037 1.00 0.00 C ATOM 223 CG TYR A 17 5.768 -7.352 -9.545 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.984 -6.509 -10.343 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.641 -8.253 -10.137 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.088 -6.584 -11.740 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.750 -8.331 -11.520 1.00 0.00 C ATOM 228 CZ TYR A 17 5.973 -7.496 -12.329 1.00 0.00 C ATOM 229 OH TYR A 17 6.077 -7.571 -13.703 1.00 0.00 O ATOM 0 H TYR A 17 2.802 -7.100 -8.042 1.00 0.00 H new ATOM 0 HA TYR A 17 4.847 -9.272 -7.655 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.508 -6.294 -7.700 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.635 -7.632 -7.605 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.304 -5.806 -9.886 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.242 -8.901 -9.516 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.485 -5.938 -12.362 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.434 -9.036 -11.970 1.00 0.00 H new ATOM 0 HH TYR A 17 6.737 -8.254 -13.944 1.00 0.00 H new ATOM 239 N CYS A 18 5.154 -8.352 -5.138 1.00 0.00 N ATOM 240 CA CYS A 18 4.832 -8.156 -3.690 1.00 0.00 C ATOM 241 C CYS A 18 6.034 -7.590 -2.933 1.00 0.00 C ATOM 242 O CYS A 18 7.151 -7.643 -3.398 1.00 0.00 O ATOM 243 CB CYS A 18 4.493 -9.564 -3.178 1.00 0.00 C ATOM 244 SG CYS A 18 2.913 -10.091 -3.874 1.00 0.00 S ATOM 0 H CYS A 18 6.067 -8.762 -5.335 1.00 0.00 H new ATOM 0 HA CYS A 18 4.016 -7.448 -3.544 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.279 -10.265 -3.460 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.442 -9.564 -2.089 1.00 0.00 H new ATOM 249 N CYS A 19 5.803 -7.047 -1.770 1.00 0.00 N ATOM 250 CA CYS A 19 6.917 -6.476 -0.973 1.00 0.00 C ATOM 251 C CYS A 19 6.813 -6.902 0.503 1.00 0.00 C ATOM 252 O CYS A 19 5.800 -6.691 1.156 1.00 0.00 O ATOM 253 CB CYS A 19 6.780 -4.959 -1.131 1.00 0.00 C ATOM 254 SG CYS A 19 5.042 -4.489 -1.012 1.00 0.00 S ATOM 0 H CYS A 19 4.882 -6.975 -1.337 1.00 0.00 H new ATOM 0 HA CYS A 19 7.890 -6.829 -1.314 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.358 -4.450 -0.360 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.186 -4.646 -2.093 1.00 0.00 H new ATOM 353 N CYS A 26 3.497 -9.045 3.335 1.00 0.00 N ATOM 354 CA CYS A 26 2.823 -9.543 2.088 1.00 0.00 C ATOM 355 C CYS A 26 1.933 -8.441 1.491 1.00 0.00 C ATOM 356 O CYS A 26 0.723 -8.553 1.474 1.00 0.00 O ATOM 357 CB CYS A 26 1.964 -10.744 2.535 1.00 0.00 C ATOM 358 SG CYS A 26 0.958 -11.331 1.145 1.00 0.00 S ATOM 0 HA CYS A 26 3.544 -9.826 1.321 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.606 -11.548 2.896 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.320 -10.453 3.365 1.00 0.00 H new ATOM 363 N VAL A 27 2.525 -7.380 0.992 1.00 0.00 N ATOM 364 CA VAL A 27 1.707 -6.282 0.389 1.00 0.00 C ATOM 365 C VAL A 27 2.026 -6.204 -1.099 1.00 0.00 C ATOM 366 O VAL A 27 3.143 -5.952 -1.482 1.00 0.00 O ATOM 367 CB VAL A 27 2.156 -5.008 1.097 1.00 0.00 C ATOM 368 CG1 VAL A 27 1.361 -3.824 0.548 1.00 0.00 C ATOM 369 CG2 VAL A 27 1.902 -5.143 2.600 1.00 0.00 C ATOM 0 H VAL A 27 3.534 -7.229 0.977 1.00 0.00 H new ATOM 0 HA VAL A 27 0.634 -6.438 0.501 1.00 0.00 H new ATOM 0 HB VAL A 27 3.220 -4.847 0.925 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.677 -2.909 1.050 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.540 -3.731 -0.523 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.298 -3.986 0.725 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.223 -4.233 3.106 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.838 -5.301 2.776 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.464 -5.992 2.989 1.00 0.00 H new ATOM 379 N CYS A 28 1.067 -6.460 -1.946 1.00 0.00 N ATOM 380 CA CYS A 28 1.371 -6.457 -3.405 1.00 0.00 C ATOM 381 C CYS A 28 0.624 -5.370 -4.168 1.00 0.00 C ATOM 382 O CYS A 28 -0.360 -4.819 -3.715 1.00 0.00 O ATOM 383 CB CYS A 28 0.916 -7.840 -3.876 1.00 0.00 C ATOM 384 SG CYS A 28 1.558 -9.105 -2.757 1.00 0.00 S ATOM 0 H CYS A 28 0.100 -6.668 -1.697 1.00 0.00 H new ATOM 0 HA CYS A 28 2.426 -6.252 -3.586 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.173 -7.885 -3.905 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.270 -8.024 -4.890 1.00 0.00 H new ATOM 389 N TYR A 29 1.110 -5.074 -5.346 1.00 0.00 N ATOM 390 CA TYR A 29 0.483 -4.043 -6.200 1.00 0.00 C ATOM 391 C TYR A 29 0.684 -4.422 -7.659 1.00 0.00 C ATOM 392 O TYR A 29 1.374 -5.370 -7.958 1.00 0.00 O ATOM 393 CB TYR A 29 1.260 -2.780 -5.959 1.00 0.00 C ATOM 394 CG TYR A 29 1.122 -2.315 -4.554 1.00 0.00 C ATOM 395 CD1 TYR A 29 1.908 -2.884 -3.567 1.00 0.00 C ATOM 396 CD2 TYR A 29 0.243 -1.281 -4.255 1.00 0.00 C ATOM 397 CE1 TYR A 29 1.817 -2.424 -2.257 1.00 0.00 C ATOM 398 CE2 TYR A 29 0.141 -0.813 -2.949 1.00 0.00 C ATOM 399 CZ TYR A 29 0.930 -1.384 -1.941 1.00 0.00 C ATOM 400 OH TYR A 29 0.838 -0.924 -0.643 1.00 0.00 O ATOM 0 H TYR A 29 1.933 -5.518 -5.753 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.580 -3.938 -5.981 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.313 -2.950 -6.185 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.910 -2.001 -6.637 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.591 -3.684 -3.813 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.360 -0.841 -5.036 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.428 -2.867 -1.485 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.544 -0.012 -2.712 1.00 0.00 H new ATOM 0 HH TYR A 29 1.430 -0.152 -0.527 1.00 0.00 H new ATOM 410 N ASP A 30 0.117 -3.684 -8.572 1.00 0.00 N ATOM 411 CA ASP A 30 0.316 -4.019 -10.006 1.00 0.00 C ATOM 412 C ASP A 30 1.644 -3.473 -10.543 1.00 0.00 C ATOM 413 O ASP A 30 2.350 -4.152 -11.263 1.00 0.00 O ATOM 414 CB ASP A 30 -0.879 -3.415 -10.731 1.00 0.00 C ATOM 415 CG ASP A 30 -0.696 -1.903 -10.908 1.00 0.00 C ATOM 416 OD1 ASP A 30 -0.910 -1.185 -9.946 1.00 0.00 O ATOM 417 OD2 ASP A 30 -0.346 -1.493 -12.002 1.00 0.00 O ATOM 0 H ASP A 30 -0.470 -2.871 -8.388 1.00 0.00 H new ATOM 0 HA ASP A 30 0.374 -5.097 -10.159 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -0.997 -3.889 -11.705 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.791 -3.613 -10.168 1.00 0.00 H new ATOM 422 N SER A 31 1.998 -2.266 -10.200 1.00 0.00 N ATOM 423 CA SER A 31 3.298 -1.711 -10.703 1.00 0.00 C ATOM 424 C SER A 31 4.432 -2.246 -9.829 1.00 0.00 C ATOM 425 O SER A 31 4.460 -1.956 -8.655 1.00 0.00 O ATOM 426 CB SER A 31 3.176 -0.200 -10.593 1.00 0.00 C ATOM 427 OG SER A 31 1.870 0.197 -10.994 1.00 0.00 O ATOM 0 H SER A 31 1.456 -1.643 -9.602 1.00 0.00 H new ATOM 0 HA SER A 31 3.513 -1.999 -11.732 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.366 0.118 -9.568 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.924 0.283 -11.221 1.00 0.00 H new ATOM 0 HG SER A 31 1.788 1.171 -10.923 1.00 0.00 H new ATOM 433 N LYS A 32 5.367 -3.021 -10.348 1.00 0.00 N ATOM 434 CA LYS A 32 6.461 -3.519 -9.450 1.00 0.00 C ATOM 435 C LYS A 32 7.003 -2.294 -8.698 1.00 0.00 C ATOM 436 O LYS A 32 7.318 -2.341 -7.522 1.00 0.00 O ATOM 437 CB LYS A 32 7.520 -4.188 -10.373 1.00 0.00 C ATOM 438 CG LYS A 32 8.409 -3.143 -11.068 1.00 0.00 C ATOM 439 CD LYS A 32 9.662 -3.840 -11.634 1.00 0.00 C ATOM 440 CE LYS A 32 9.294 -4.542 -12.955 1.00 0.00 C ATOM 441 NZ LYS A 32 10.601 -4.821 -13.615 1.00 0.00 N ATOM 0 H LYS A 32 5.418 -3.320 -11.322 1.00 0.00 H new ATOM 0 HA LYS A 32 6.141 -4.254 -8.712 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.142 -4.862 -9.784 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.016 -4.795 -11.125 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.857 -2.654 -11.870 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.699 -2.366 -10.361 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.454 -3.110 -11.804 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.045 -4.566 -10.917 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.739 -5.462 -12.773 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.664 -3.907 -13.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.436 -5.300 -14.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.104 -3.926 -13.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.176 -5.432 -13.001 1.00 0.00 H new ATOM 455 N ALA A 33 7.046 -1.169 -9.370 1.00 0.00 N ATOM 456 CA ALA A 33 7.478 0.076 -8.717 1.00 0.00 C ATOM 457 C ALA A 33 6.554 0.370 -7.542 1.00 0.00 C ATOM 458 O ALA A 33 7.013 0.679 -6.477 1.00 0.00 O ATOM 459 CB ALA A 33 7.331 1.161 -9.783 1.00 0.00 C ATOM 0 H ALA A 33 6.795 -1.074 -10.354 1.00 0.00 H new ATOM 0 HA ALA A 33 8.498 0.018 -8.338 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.636 2.122 -9.369 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.961 0.918 -10.638 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.291 1.218 -10.103 1.00 0.00 H new ATOM 465 N ILE A 34 5.248 0.268 -7.711 1.00 0.00 N ATOM 466 CA ILE A 34 4.358 0.541 -6.569 1.00 0.00 C ATOM 467 C ILE A 34 4.707 -0.389 -5.423 1.00 0.00 C ATOM 468 O ILE A 34 4.515 -0.089 -4.265 1.00 0.00 O ATOM 469 CB ILE A 34 2.981 0.311 -7.115 1.00 0.00 C ATOM 470 CG1 ILE A 34 2.568 1.536 -7.928 1.00 0.00 C ATOM 471 CG2 ILE A 34 1.992 0.115 -5.969 1.00 0.00 C ATOM 472 CD1 ILE A 34 1.059 1.521 -8.090 1.00 0.00 C ATOM 0 H ILE A 34 4.784 0.011 -8.582 1.00 0.00 H new ATOM 0 HA ILE A 34 4.447 1.549 -6.163 1.00 0.00 H new ATOM 0 HB ILE A 34 2.981 -0.580 -7.743 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.886 2.449 -7.425 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.054 1.524 -8.904 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.994 -0.051 -6.374 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.291 -0.748 -5.374 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.984 1.005 -5.339 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.747 2.390 -8.669 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.758 0.611 -8.610 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.587 1.551 -7.108 1.00 0.00 H new ATOM 484 N CYS A 35 5.255 -1.503 -5.754 1.00 0.00 N ATOM 485 CA CYS A 35 5.675 -2.463 -4.689 1.00 0.00 C ATOM 486 C CYS A 35 6.709 -1.743 -3.838 1.00 0.00 C ATOM 487 O CYS A 35 6.465 -1.424 -2.705 1.00 0.00 O ATOM 488 CB CYS A 35 6.312 -3.673 -5.390 1.00 0.00 C ATOM 489 SG CYS A 35 7.053 -4.764 -4.144 1.00 0.00 S ATOM 0 H CYS A 35 5.437 -1.804 -6.711 1.00 0.00 H new ATOM 0 HA CYS A 35 4.845 -2.798 -4.067 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.559 -4.214 -5.963 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.072 -3.340 -6.097 1.00 0.00 H new ATOM 494 N ASN A 36 7.848 -1.438 -4.388 1.00 0.00 N ATOM 495 CA ASN A 36 8.866 -0.682 -3.580 1.00 0.00 C ATOM 496 C ASN A 36 8.261 0.636 -3.036 1.00 0.00 C ATOM 497 O ASN A 36 8.326 0.931 -1.860 1.00 0.00 O ATOM 498 CB ASN A 36 10.017 -0.382 -4.563 1.00 0.00 C ATOM 499 CG ASN A 36 11.070 0.485 -3.869 1.00 0.00 C ATOM 500 OD1 ASN A 36 11.158 0.503 -2.657 1.00 0.00 O ATOM 501 ND2 ASN A 36 11.879 1.209 -4.592 1.00 0.00 N ATOM 0 H ASN A 36 8.124 -1.670 -5.342 1.00 0.00 H new ATOM 0 HA ASN A 36 9.204 -1.252 -2.715 1.00 0.00 H new ATOM 0 HB2 ASN A 36 10.467 -1.313 -4.907 1.00 0.00 H new ATOM 0 HB3 ASN A 36 9.632 0.131 -5.444 1.00 0.00 H new ATOM 0 HD21 ASN A 36 12.585 1.790 -4.140 1.00 0.00 H new ATOM 0 HD22 ASN A 36 11.805 1.194 -5.609 1.00 0.00 H new ATOM 508 N LYS A 37 7.720 1.434 -3.912 1.00 0.00 N ATOM 509 CA LYS A 37 7.140 2.766 -3.547 1.00 0.00 C ATOM 510 C LYS A 37 5.939 2.720 -2.579 1.00 0.00 C ATOM 511 O LYS A 37 6.063 3.009 -1.407 1.00 0.00 O ATOM 512 CB LYS A 37 6.696 3.348 -4.887 1.00 0.00 C ATOM 513 CG LYS A 37 6.428 4.854 -4.751 1.00 0.00 C ATOM 514 CD LYS A 37 5.085 5.088 -4.049 1.00 0.00 C ATOM 515 CE LYS A 37 4.473 6.410 -4.531 1.00 0.00 C ATOM 516 NZ LYS A 37 5.474 7.452 -4.167 1.00 0.00 N ATOM 0 H LYS A 37 7.652 1.212 -4.905 1.00 0.00 H new ATOM 0 HA LYS A 37 7.884 3.353 -3.008 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.466 3.175 -5.639 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.795 2.841 -5.231 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.231 5.325 -4.183 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.418 5.320 -5.736 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.405 4.263 -4.260 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.228 5.115 -2.969 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.293 6.393 -5.606 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.513 6.599 -4.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.002 8.376 -4.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.908 7.212 -3.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.211 7.496 -4.899 1.00 0.00 H new ATOM 530 N ASN A 38 4.763 2.425 -3.089 1.00 0.00 N ATOM 531 CA ASN A 38 3.539 2.426 -2.267 1.00 0.00 C ATOM 532 C ASN A 38 3.593 1.441 -1.128 1.00 0.00 C ATOM 533 O ASN A 38 2.952 1.622 -0.111 1.00 0.00 O ATOM 534 CB ASN A 38 2.478 2.048 -3.259 1.00 0.00 C ATOM 535 CG ASN A 38 2.108 3.266 -4.097 1.00 0.00 C ATOM 536 OD1 ASN A 38 1.396 4.141 -3.647 1.00 0.00 O ATOM 537 ND2 ASN A 38 2.609 3.378 -5.288 1.00 0.00 N ATOM 0 H ASN A 38 4.613 2.179 -4.067 1.00 0.00 H new ATOM 0 HA ASN A 38 3.371 3.385 -1.777 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.837 1.246 -3.903 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.598 1.670 -2.739 1.00 0.00 H new ATOM 0 HD21 ASN A 38 2.406 4.204 -5.851 1.00 0.00 H new ATOM 0 HD22 ASN A 38 3.206 2.640 -5.661 1.00 0.00 H new ATOM 544 N CYS A 39 4.326 0.395 -1.289 1.00 0.00 N ATOM 545 CA CYS A 39 4.385 -0.621 -0.182 1.00 0.00 C ATOM 546 C CYS A 39 4.661 0.047 1.170 1.00 0.00 C ATOM 547 O CYS A 39 4.254 -0.442 2.206 1.00 0.00 O ATOM 548 CB CYS A 39 5.525 -1.563 -0.517 1.00 0.00 C ATOM 549 SG CYS A 39 5.006 -2.658 -1.857 1.00 0.00 S ATOM 0 H CYS A 39 4.884 0.184 -2.116 1.00 0.00 H new ATOM 0 HA CYS A 39 3.432 -1.144 -0.102 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.407 -0.996 -0.814 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.802 -2.147 0.361 1.00 0.00 H new